openmmtools.mcmc.IntegratorMove

class openmmtools.mcmc.IntegratorMove(integrator, n_steps, **kwargs)[source]

An MCMCMove that propagate the system with an integrator.

This class makes it easy to convert OpenMM Integrator objects to MCMCMove objects.

Parameters
integratoropenmm.Integrator

An instance of an OpenMM Integrator object to use for propagation.

n_stepsint

The number of integration steps to take each time the move is applied.

Attributes
integrator
n_steps

Methods

apply(thermodynamic_state, sampler_state[, ...])

Propagate the state through the integrator.
__init__(integrator, n_steps, **kwargs)[source]

Methods

__init__(integrator, n_steps, **kwargs)

apply(thermodynamic_state, sampler_state[, ...])

Propagate the state through the integrator.

Attributes

context_cache